#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:10:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179716 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7001804
loop_
_publ_author_name
'Rodríguez-Diéguez, Antonio'
'Mota, Antonio J.'
'Cano, Joan'
'Ruiz, José'
'Choquesillo-Lazarte, Duane'
'Colacio, Enrique'
_publ_section_title
;
 Structure, magnetism and DFT studies of dinuclear and chain complexes
 containing the tetrazolate-5-carboxylate multidentate bridging ligand
;
_journal_issue                   32
_journal_name_full               'Dalton Transactions'
_journal_page_first              6335
_journal_page_last               6344
_journal_paper_doi               10.1039/b901415b
_journal_year                    2009
_chemical_formula_moiety         'C4 H12 Mn2 N8 O10, 4(H2 O)'
_chemical_formula_sum            'C4 H20 Mn2 N8 O14'
_chemical_formula_weight         514.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3589(9)
_cell_length_b                   13.0212(16)
_cell_length_c                   19.866(3)
_cell_measurement_reflns_used    4533
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.895
_cell_measurement_theta_min      3.122
_cell_volume                     1874.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10648
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  0.8033
_exptl_absorpt_correction_T_min  0.7435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in APEX2, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+1.0837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                1995
_reflns_number_total             2194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901415b.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1874.6(4)
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7001804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.28601(3) 0.180934(17) 0.604605(11) 0.02488(9) Uani 1 1 d . . .
N1 N 0.05635(18) 0.31616(9) 0.48472(6) 0.0257(3) Uani 1 1 d . . .
N2 N 0.06133(18) 0.28032(10) 0.54792(6) 0.0266(3) Uani 1 1 d . . .
N3 N -0.07978(19) 0.31705(10) 0.57284(7) 0.0298(3) Uani 1 1 d . . .
N4 N -0.17935(17) 0.37784(10) 0.52606(6) 0.0283(3) Uani 1 1 d . . .
C5 C -0.09287(19) 0.37531(11) 0.47286(7) 0.0230(3) Uani 1 1 d . . .
C6 C -0.1443(2) 0.42929(11) 0.40578(8) 0.0253(3) Uani 1 1 d . . .
O7 O -0.03645(15) 0.41312(9) 0.36442(6) 0.0330(3) Uani 1 1 d . . .
O8 O -0.28481(15) 0.48371(10) 0.39610(6) 0.0355(3) Uani 1 1 d . . .
O1W O 0.1914(2) 0.16835(9) 0.69941(7) 0.0475(4) Uani 1 1 d . . .
H1A H 0.1474 0.1199 0.7104 0.057 Uiso 1 1 d R . .
H1B H 0.2072 0.2094 0.7270 0.057 Uiso 1 1 d R . .
O2W O 0.41125(18) 0.32224(9) 0.64913(8) 0.0438(3) Uani 1 1 d . . .
H2A H 0.5206 0.3222 0.6570 0.053 Uiso 1 1 d R . .
H2B H 0.3796 0.3758 0.6288 0.053 Uiso 1 1 d R . .
O3W O 0.13073(17) 0.04519(9) 0.57123(7) 0.0438(3) Uani 1 1 d . . .
H3A H 0.0226 0.0414 0.5766 0.053 Uiso 1 1 d R . .
H3B H 0.1687 -0.0057 0.5572 0.053 Uiso 1 1 d R . .
O4W O 0.77545(17) 0.31532(9) 0.69735(6) 0.0349(3) Uani 1 1 d . . .
H4A H 0.8328 0.3683 0.7166 0.042 Uiso 1 1 d R . .
H4B H 0.8239 0.3013 0.6697 0.042 Uiso 1 1 d R . .
O5W O 1.0000 0.01440(15) 0.7500 0.0591(6) Uani 1 2 d S . .
H5A H 0.9366 -0.0140 0.7167 0.071 Uiso 1 1 d R . .
O6W O 1.0000 0.52660(12) 0.2500 0.0378(4) Uani 1 2 d S . .
H6 H 0.9907 0.4883 0.2859 0.045 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Mn1 O3W 88.37(5) . . ?
O1W Mn1 O2W 83.44(5) . . ?
O3W Mn1 O2W 170.83(5) . . ?
O1W Mn1 O7 95.52(5) . 7_556 ?
O3W Mn1 O7 90.18(5) . 7_556 ?
O2W Mn1 O7 94.68(5) . 7_556 ?
O1W Mn1 N2 99.39(5) . . ?
O3W Mn1 N2 90.78(5) . . ?
O2W Mn1 N2 86.53(5) . . ?
O7 Mn1 N2 165.07(4) 7_556 . ?
O1W Mn1 N1 168.33(6) . 7_556 ?
O3W Mn1 N1 95.09(5) . 7_556 ?
O2W Mn1 N1 93.75(5) . 7_556 ?
O7 Mn1 N1 73.36(4) 7_556 7_556 ?
N2 Mn1 N1 91.72(4) . 7_556 ?
C5 N1 N2 104.86(12) . . ?
C5 N1 Mn1 111.62(9) . 7_556 ?
N2 N1 Mn1 143.40(10) . 7_556 ?
N3 N2 N1 109.42(12) . . ?
N3 N2 Mn1 125.59(10) . . ?
N1 N2 Mn1 124.88(9) . . ?
N2 N3 N4 109.05(12) . . ?
C5 N4 N3 104.96(12) . . ?
N4 C5 N1 111.69(13) . . ?
N4 C5 C6 128.06(13) . . ?
N1 C5 C6 120.24(13) . . ?
O8 C6 O7 126.80(14) . . ?
O8 C6 C5 118.77(13) . . ?
O7 C6 C5 114.43(12) . . ?
C6 O7 Mn1 120.15(9) . 7_556 ?
Mn1 O1W H1A 122.8 . . ?
Mn1 O1W H1B 123.5 . . ?
H1A O1W H1B 113.4 . . ?
Mn1 O2W H2A 115.1 . . ?
Mn1 O2W H2B 117.1 . . ?
H2A O2W H2B 106.8 . . ?
Mn1 O3W H3A 119.0 . . ?
Mn1 O3W H3B 126.8 . . ?
H3A O3W H3B 113.9 . . ?
H4A O4W H4B 105.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1W 2.1246(13) . ?
Mn1 O3W 2.1463(13) . ?
Mn1 O2W 2.1757(13) . ?
Mn1 O7 2.2093(11) 7_556 ?
Mn1 N2 2.2428(13) . ?
Mn1 N1 2.2829(13) 7_556 ?
N1 C5 1.3284(18) . ?
N1 N2 1.3338(17) . ?
N1 Mn1 2.2829(13) 7_556 ?
N2 N3 1.3156(18) . ?
N3 N4 1.3381(18) . ?
N4 C5 1.3253(19) . ?
C5 C6 1.496(2) . ?
C6 O8 1.2409(18) . ?
C6 O7 1.2551(18) . ?
O7 Mn1 2.2093(11) 7_556 ?
O1W H1A 0.7589 . ?
O1W H1B 0.7601 . ?
O2W H2A 0.7926 . ?
O2W H2B 0.8194 . ?
O3W H3A 0.8222 . ?
O3W H3B 0.7886 . ?
O4W H4A 0.8629 . ?
O4W H4B 0.7274 . ?
O5W H5A 0.8283 . ?
O6W H6 0.8829 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O5W 0.76 1.99 2.739(2) 167.2 1_455
O1W H1B O4W 0.76 2.03 2.7847(17) 174.3 2_656
O2W H2A O4W 0.79 1.91 2.6865(18) 166.4 .
O2W H2B O8 0.82 1.99 2.7870(17) 164.3 5_566
O3W H3A O8 0.82 1.95 2.7598(16) 169.2 7_456
O3W H3B N4 0.79 2.04 2.8182(17) 167.7 3_545
O4W H4A O6W 0.86 1.88 2.7315(17) 167.7 5_766
O4W H4B N3 0.73 2.17 2.8581(18) 157.2 1_655
O5W H5A O8 0.83 2.36 3.0554(12) 142.5 7_556
O5W H5A O2W 0.83 2.51 3.201(2) 141.9 3_545
O6W H6 O7 0.88 1.88 2.7630(14) 176.6 1_655
